5-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 118119
• Molecular Formular: C12H14N4S
• Molecular Mass: 246.33136
• Monoisotopic Mass: 246.09391747
• SMILES: s1c(nnc1CCN1c2c(CC1)cccc2)N
• Canonical SMILES: Nc1nnc(s1)CCN1CCc2c1cccc2
• InChI: InChI=1S/C12H14N4S/c13-12-15-14-11(17-12)6-8-16-7-5-9-3-1-2-4-10(9)16/h1-4H,5-8H2,(H2,13,15)
• InChIKey: JOBDKFNQSJWCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(2,3-dihydroindol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(2,3-Dihydro-1H-indol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD09965824
• PubChem SID: 162091127
• PubChem CID: 42282015

CALCULATED PROPERTIES

• Acid pKa: 14.972473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7832606
• LogD (pH = 7.4): 1.7861634
• Log P: 1.7862006
• Molar Refractivity: 71.9401 cm^3
• Polarizability: 25.596455 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.776

Product Information

• Purity: 95+%